Experiment: 3CW6

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION	8	292	2.0 M Ammonium Sulphate, pH 8.0, VAPOR DIFFUSION, temperature 292K

Crystal Properties
Matthews coefficient	Solvent content
5.59	77.99

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 93.8	α = 90
b = 93.8	β = 90
c = 218.59	γ = 120

Symmetry
Space Group	P 64 2 2

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100				2006-11-25	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-3	0.931	ESRF	ID14-3

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	R Sym I (Observed)	Net I Over Average Sigma (I)	Redundancy	Number Reflections (All)	Number Reflections (Observed)	Observed Criterion Sigma (F)	Observed Criterion Sigma (I)	B (Isotropic) From Wilson Plot
1	3.3	38.905	91.4	0.103	0.103	4.9	8	8490	7902

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	3.3	3.48	67.4		0.674	0.674	1.1	4.9	875

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Number Reflections (All)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION		THROUGHOUT	3.3	38.905	8490	7902	779	86.09	0.235	0.231	0.274	RANDOM	82.315

Temperature Factor Modeling
Anisotropic B[1][1]	Anisotropic B[1][2]	Anisotropic B[1][3]	Anisotropic B[2][2]	Anisotropic B[2][3]	Anisotropic B[3][3]
3.58	1.79		3.58		-5.37

RMS Deviations
Key	Refinement Restraint Deviation
r_angle_refined_deg	1.946
r_scangle_it	1.535
r_scbond_it	0.85
r_nbtor_refined	0.294
r_symmetry_vdw_refined	0.291
r_symmetry_hbond_refined	0.255
r_xyhbond_nbd_refined	0.21
r_nbd_refined	0.206
r_chiral_restr	0.074
r_bond_refined_d	0.009

RMS Deviations
Key	Refinement Restraint Deviation
r_angle_refined_deg	1.946
r_scangle_it	1.535
r_scbond_it	0.85
r_nbtor_refined	0.294
r_symmetry_vdw_refined	0.291
r_symmetry_hbond_refined	0.255
r_xyhbond_nbd_refined	0.21
r_nbd_refined	0.206
r_chiral_restr	0.074
r_bond_refined_d	0.009
r_gen_planes_refined	0.005

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms
Nucleic Acid Atoms	1645
Solvent Atoms
Heterogen Atoms

Software

Software
Software Name	Purpose
MOSFLM	data reduction
SCALA	data scaling
REFMAC	refinement
PDB_EXTRACT	data extraction
PHASER	phasing

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM133198.